1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]-1-methylpyrrolidin-1-ium iodide

• ChemBase ID: 193512
• Molecular Formular: C13H24INO
• Molecular Mass: 337.24023
• Monoisotopic Mass: 337.09026239
• SMILES: C12C([N+]3(C)CCCC3)CCC([C@H]1O)CC2.[I-]
• Canonical SMILES: O[C@@H]1C2CCC(C1CC2)[N+]1(C)CCCC1.[I-]
• InChI: InChI=1S/C13H24NO.HI/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15;/h10-13,15H,2-9H2,1H3;1H/q+1;/p-1/t10?,11?,12?,13-;/m1./s1
• InChIKey: KRSGNCPPKHJNMV-FUFZQTBYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]-1-methylpyrrolidin-1-ium iodide
• IUPAC Traditional name: 1-[(8R)-8-hydroxybicyclo[3.2.1]octan-2-yl]-1-methylpyrrolidin-1-ium iodide

Database IDs

• PubChem SID: 164249422
• PubChem CID: 52993779

CALCULATED PROPERTIES

• Acid pKa: 14.500393
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8460412
• LogD (pH = 7.4): -2.8460405
• Log P: -2.8460412
• Molar Refractivity: 73.1686 cm^3
• Polarizability: 24.569876 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds